N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide

C24H28FN3O2 — CID 162643602

IUPACN-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide
SMILESCc1cc(F)c(C(=O)NCCCC(C)(C)C)cc1-c1ccc2c(=O)n(C)ncc2c1
InChIInChI=1S/C24H28FN3O2/c1-15-11-21(25)20(22(29)26-10-6-9-24(2,3)4)13-19(15)16-7-8-18-17(12-16)14-27-28(5)23(18)30/h7-8,11-14H,6,9-10H2,1-5H3,(H,26,29)
InChIKeySVKJDPJZMVMETE-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.60
Rot. Bonds5

About N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide

N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide (PubChem CID 162643602) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide.

Molecular Properties

Compound NameN-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide
PubChem CID162643602
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC NameN-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide
SMILESCc1cc(F)c(C(=O)NCCCC(C)(C)C)cc1-c1ccc2c(=O)n(C)ncc2c1
InChIInChI=1S/C24H28FN3O2/c1-15-11-21(25)20(22(29)26-10-6-9-24(2,3)4)13-19(15)16-7-8-18-17(12-16)14-27-28(5)23(18)30/h7-8,11-14H,6,9-10H2,1-5H3,(H,26,29)
InChIKeySVKJDPJZMVMETE-UHFFFAOYSA-N
XLogP4.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide?
The IUPAC name of N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide (CID 162643602) is N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide.
What is the SMILES notation for N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide?
The canonical SMILES for N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide is Cc1cc(F)c(C(=O)NCCCC(C)(C)C)cc1-c1ccc2c(=O)n(C)ncc2c1.
What is the InChIKey of N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide?
The InChIKey is SVKJDPJZMVMETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-15-11-21(25)20(22(29)26-10-6-9-24(2,3)4)13-19(15)16-7-8-18-17(12-16)14-27-28(5)23(18)30/h7-8,11-14H,6,9-10H2,1-5H3,(H,26,29).
What are the key properties of N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide?
N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide has a molecular weight of 409.51 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpentyl)-2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)benzamide is sourced from PubChem (CID 162643602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).